[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate

C50H90N2O4 — CID 164814200

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1CCN(C)CC1
InChIInChI=1S/C50H90N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-55-49(53)39-44-52(43-38-48-36-41-51(3)42-37-48)45-40-50(54)56-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,48H,4-11,16-17,22-47H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyWLPNKQRDCNZCLK-QYCRHRGJSA-N
MW783.28 g/mol
LogP13.51
Rot. Bonds39

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate (PubChem CID 164814200) has the molecular formula C50H90N2O4 and a molecular weight of 783.28 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
PubChem CID164814200
Molecular FormulaC50H90N2O4
Molecular Weight783.28 g/mol
Exact Mass782.69
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1CCN(C)CC1
InChIInChI=1S/C50H90N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-55-49(53)39-44-52(43-38-48-36-41-51(3)42-37-48)45-40-50(54)56-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,48H,4-11,16-17,22-47H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyWLPNKQRDCNZCLK-QYCRHRGJSA-N
XLogP13.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.28
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate (CID 164814200) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1CCN(C)CC1.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is WLPNKQRDCNZCLK-QYCRHRGJSA-N. The full InChI is InChI=1S/C50H90N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-55-49(53)39-44-52(43-38-48-36-41-51(3)42-37-48)45-40-50(54)56-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,48H,4-11,16-17,22-47H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 783.28 g/mol, XLogP of 13.51, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-(1-methylpiperidin-4-yl)ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 164814200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).